(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal

C13H17F3O2 — CID 134549422

IUPAC(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
SMILESC=C(C=O)/C=C\C(OCCCC(F)(F)F)=C(C)C
InChIInChI=1S/C13H17F3O2/c1-10(2)12(6-5-11(3)9-17)18-8-4-7-13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyOQCQLONKPFYVBM-WAYWQWQTSA-N
MW262.27 g/mol
LogP3.95
Rot. Bonds7

About (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal

(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal (PubChem CID 134549422) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal.

Molecular Properties

Compound Name(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
PubChem CID134549422
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
SMILESC=C(C=O)/C=C\C(OCCCC(F)(F)F)=C(C)C
InChIInChI=1S/C13H17F3O2/c1-10(2)12(6-5-11(3)9-17)18-8-4-7-13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyOQCQLONKPFYVBM-WAYWQWQTSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal?
The IUPAC name of (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal (CID 134549422) is (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal.
What is the SMILES notation for (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal?
The canonical SMILES for (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal is C=C(C=O)/C=C\C(OCCCC(F)(F)F)=C(C)C.
What is the InChIKey of (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal?
The InChIKey is OQCQLONKPFYVBM-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-10(2)12(6-5-11(3)9-17)18-8-4-7-13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal?
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal has a molecular weight of 262.27 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal is sourced from PubChem (CID 134549422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).